Related papers: Density Profiles and Direct Correlation Functions …
We report a molecular dynamics study of crystallization in highly asymmetric binary hard-sphere mixtures, in which the large spheres can form a crystal phase while the small ones remain disordered during the crystallization process of the…
The influence of ions on the bulk phase behavior of binary liquid mixtures acting as their solvents and on the corresponding interfacial structures close to a planar wall is investigated by means of density functional theory based on local…
The structural properties of dense random packings of identical hard spheres (HS) are investigated. The bond order parameter method is used to obtain detailed information on the local structural properties of the system for different…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
We propose a general formalism to study the static properties of a system composed of particles with nearest neighbor interactions that are located on the sites of a one-dimensional lattice confined by walls (``confined Takahashi lattice…
We propose a new type of effective densities via the potential distribution theorem. These densities are for the sake of enabling the mapping of the free energy of a uniform fluid onto that of a nonuniform fluid. The potential distribution…
We present a comprehensive study of the two dimensional one component plasma in the cell model with charged boundaries. Departing from weak couplings through a convenient approximation of the interacting potential we were able to obtain an…
Within the mode-coupling theory for idealized glass transitions, we study the evolution of structural relaxation in binary mixtures of hard spheres with size ratios $\delta$ of the two components varying between 0.5 and 1.0. We find two…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examine energetic, structural, and vibrational properties of these…
We present stellar and dark matter (DM) density profiles for a sample of seven massive, relaxed galaxy clusters derived from strong and weak gravitational lensing and resolved stellar kinematic observations within the centrally-located…
Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strongly correlated Hubbard-type models within density-functional theory. In contrast to previous studies, the density is fully parametrized by…
Colloidal crystals with a diamond and pyrochlore structure display wide photonic band gaps at low refractive index contrasts. However, these low-coordinated and open structures are notoriously difficult to self-assemble from colloids…
A class of two-species ({\it three-states}) bimolecular diffusion-limited models of classical particles with hard-core reacting and diffusing in a hypercubic lattice of arbitrary dimension is investigated. The manifolds on which the…
In a recent paper [Phys. Rev. E \textbf{76}, 031202 (2007)], Schmidt has proposed a Fundamental Measure Density Functional Theory for one-dimensional nonadditive hard-rod fluid mixtures and has compared its predictions for the bulk…
A recently proposed rational-function approximation [Phys. Rev. E \textbf{84}, 041201 (2011)] for the structural properties of nonadditive hard spheres is applied to evaluate analytically (in Laplace space) the local density profiles of…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
We study the effects of mass and force resolution on the density profiles of galaxy-size Cold Dark Matter (CDM) halos in a flat, low-density cosmological model with vacuum energy. We show thatalthough increasing the mass and force…
The density profiles and corresponding order parameters of the hard ellipsoids confined between two hard walls and also in contact with a single hard wall are studied using the density functional theory. The Hyper-Netted Chain (HNC)…